6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

C20H22N8O4S — CID 138620515

IUPAC6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(CNC(C)=O)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C20H22N8O4S/c1-12(29)23-10-13-6-7-16(24-11-13)26-17-9-14(18(28-27-17)20(30)21-2)25-19-15(33(3,31)32)5-4-8-22-19/h4-9,11H,10H2,1-3H3,(H,21,30)(H,23,29)(H2,22,24,25,26,27)/i2D3
InChIKeyUAMBYINCKJFZNN-BMSJAHLVSA-N
MW473.53 g/mol
LogP1.15
Rot. Bonds9

About 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide

6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (PubChem CID 138620515) has the molecular formula C20H22N8O4S and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
PubChem CID138620515
Molecular FormulaC20H22N8O4S
Molecular Weight473.53 g/mol
Exact Mass473.17
IUPAC Name6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(CNC(C)=O)cn2)cc1Nc1ncccc1S(C)(=O)=O
InChIInChI=1S/C20H22N8O4S/c1-12(29)23-10-13-6-7-16(24-11-13)26-17-9-14(18(28-27-17)20(30)21-2)25-19-15(33(3,31)32)5-4-8-22-19/h4-9,11H,10H2,1-3H3,(H,21,30)(H,23,29)(H2,22,24,25,26,27)/i2D3
InChIKeyUAMBYINCKJFZNN-BMSJAHLVSA-N
XLogP1.15
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide (CID 138620515) is 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(CNC(C)=O)cn2)cc1Nc1ncccc1S(C)(=O)=O.
What is the InChIKey of 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
The InChIKey is UAMBYINCKJFZNN-BMSJAHLVSA-N. The full InChI is InChI=1S/C20H22N8O4S/c1-12(29)23-10-13-6-7-16(24-11-13)26-17-9-14(18(28-27-17)20(30)21-2)25-19-15(33(3,31)32)5-4-8-22-19/h4-9,11H,10H2,1-3H3,(H,21,30)(H,23,29)(H2,22,24,25,26,27)/i2D3.
What are the key properties of 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide?
6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(acetamidomethyl)-2-pyridinyl]amino]-4-[(3-methylsulfonyl-2-pyridinyl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 138620515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).